ethyl 4-[3-(1H-pyrazol-1-ylmethyl)benzamido]piperidine-1-carboxylate

• ChemBase编号: 743991
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)OCC)CCC(NC(=O)c2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H24N4O3/c1-2-26-19(25)22-11-7-17(8-12-22)21-18(24)16-6-3-5-15(13-16)14-23-10-4-9-20-23/h3-6,9-10,13,17H,2,7-8,11-12,14H2,1H3,(H,21,24)
• InChIKey: MWVRCBOSMVQPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(1H-pyrazol-1-ylmethyl)benzamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(pyrazol-1-ylmethyl)benzamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[3-(1H-pyrazol-1-ylmethyl)benzoyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.015068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4295714
• LogD (pH = 7.4): 1.4296933
• Log P: 1.4296949
• 摩尔折射率: 109.6436 cm^3
• 极化性: 37.250496 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.69
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6